Institute of Experimental Mineralogy
Russian Academy of Sciences
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142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
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*** W W W - X R A Y P O L ***
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ARMALCOLITE
8, at 7.51 GPa
MgTi(2)O(5)
Orthorhombic B bmm Z = 4
Bbmm
15 .10 .1901
Ref.Str.:
Yang H, Hazen R.M. (1999)
* Amer. Mineral., 84, 130-137
Reserv:
In original - karrooite[4].
All structure data from 0.0 GPa upto 7.5 GPa
see in the original. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.5754 alpha = 90.0
b = 9.8352 beta = 90.0
c = 3.7029 gamma = 90.0
Unit cell volume (cub. angs.) = 348.72
Molar volume ( cub.cm/mol.) = 52.51
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.804 0.25 0.0 0.45 Mg = 0.93, Ti = 0.07
2 0.1337 0.4334 0.0 0.42 Ti = 0.96, Mg = 0.04
3 0.2215 0.25 0.0 0.65 O = 1.00
4 0.0467 0.8846 0.0 0.69 O = 1.00
5 0.3146 0.9379 0.0 0.5 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.804 0.25 0.0
2 2 0.1337 0.4334 0.0
3 3 0.2215 0.25 0.0
4 4 0.0467 0.8846 0.0
5 5 0.3146 0.9379 0.0
6 1 0.196 0.75 0.0
7 2 0.8663 0.5666 0.0
8 3 0.7785 0.75 0.0
9 4 0.9533 0.1154 0.0
10 5 0.6854 0.0621 0.0
11 2 0.1337 0.0666 0.0
12 4 0.0467 0.6154 0.0
13 5 0.3146 0.5621 0.0
14 2 0.8663 0.9334 0.0
15 4 0.9533 0.3846 0.0
16 5 0.6854 0.4379 0.0
17 1 0.696 0.75 0.5
18 2 0.3663 0.9334 0.5
19 3 0.2785 0.75 0.5
20 4 0.4533 0.3846 0.5
21 5 0.1854 0.4379 0.5
22 1 0.304 0.25 0.5
23 2 0.6337 0.0666 0.5
24 3 0.7215 0.25 0.5
25 4 0.5467 0.6154 0.5
26 5 0.8146 0.5621 0.5
27 2 0.3663 0.5666 0.5
28 4 0.4533 0.1154 0.5
29 5 0.1854 0.0621 0.5
30 2 0.6337 0.4334 0.5
31 4 0.5467 0.8846 0.5
32 5 0.8146 0.9379 0.5
X-ray density (g/cm cub.) = 3.81
MU (1/cm) = 414.795 Mass attenuation coefficient (cm**2/g) = 108.868
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Mg ,Ti 2.568 6
1.9484 4
2.1691 5
1.9484 4
2.1691 5
2.0129 3
2.0129 3
2 Ti ,Mg 2.568 6
1.9901 3
1.9744 4
2.1454 5
1.7928 4
1.917 5
1.917 5
3 O 3.264 12
3.1964 5
2.8892 4
3.1964 5
2.8892 4
3.1791 4
3.1791 4
2.6387 5
2.6387 5
3.1791 4
3.1791 4
2.6387 5
2.6387 5
4 O 3.264 10
2.6183 5
2.8892 3
2.4398 4
2.6476 4
3.1791 3
3.1791 3
2.8704 5
2.8704 5
2.9397 5
2.9397 5
5 O 3.264 10
3.1964 3
2.6183 4
2.6387 3
2.6387 3
2.8704 4
2.8704 4
2.5398 5
2.5398 5
2.9397 4
2.9397 4
X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 0 2 0 9.012 18.024 0.102 78.58 2 77.2 770.3
2 2 0 0 9.258 18.517 0.104 74.34 2 70.0 598.9
3 2 1 0 10.308 20.616 0.116 59.55 4 37.7 278.7
4 1 0 1 12.887 25.775 0.145 37.35 4 141.5 2459.2
5 2 2 0 12.976 25.952 0.146 36.81 4 25.6 79.3
6 1 1 1 13.673 27.346 0.153 32.95 8 1.4 0.4
7 1 2 1 15.816 31.631 0.177 24.14 8 34.1 184.2
8 2 3 0 16.545 33.089 0.185 21.9 4 148.7 1591.6
9 0 4 0 18.257 36.513 0.203 17.66 2 3.8 0.4
10 3 0 1 18.579 37.158 0.207 16.99 4 75.0 314.4
11 4 0 0 18.77 37.541 0.209 16.61 2 82.7 186.9
12 1 3 1 18.902 37.805 0.21 16.36 8 54.1 315.3
13 3 1 1 19.153 38.307 0.213 15.89 8 13.9 20.1
14 4 1 0 19.34 38.679 0.215 15.55 4 31.1 49.6
15 2 4 0 20.62 41.241 0.229 13.49 4 77.6 267.2
16 3 2 1 20.795 41.591 0.23 13.23 8 5.5 2.6
17 4 2 0 20.97 41.939 0.232 12.99 4 99.2 420.4
18 1 4 1 22.616 45.233 0.25 10.96 8 28.0 56.5
19 3 3 1 23.321 46.641 0.257 10.22 8 48.7 159.7
20 4 3 0 23.48 46.96 0.259 10.07 4 104.8 363.7
21 0 0 2 24.585 49.17 0.27 9.07 2 228.8 780.9
22 2 5 0 25.047 50.093 0.275 8.69 4 110.6 350.0
23 0 2 2 26.395 52.789 0.289 7.71 4 49.6 62.3
24 2 0 2 26.492 52.983 0.29 7.65 4 46.8 55.1
25 3 4 1 26.54 53.081 0.29 7.62 8 46.0 106.1
26 4 4 0 26.685 53.37 0.292 7.52 4 17.2 7.3
27 1 5 1 26.786 53.571 0.293 7.46 8 29.8 43.6
28 5 0 1 26.925 53.85 0.294 7.37 4 32.9 26.3
29 2 1 2 26.929 53.858 0.294 7.37 8 25.0 30.3
30 5 1 1 27.358 54.716 0.298 7.11 8 37.9 67.1
31 0 6 0 28.029 56.057 0.305 6.73 2 159.9 283.1
32 2 2 2 28.214 56.428 0.307 6.63 8 18.6 15.0
33 5 2 1 28.63 57.26 0.311 6.41 8 93.4 368.3
34 6 0 0 28.859 57.719 0.313 6.3 2 55.7 32.2
35 6 1 0 29.273 58.546 0.317 6.1 4 63.2 80.2
36 2 6 0 29.781 59.563 0.322 5.87 4 50.6 49.5
37 2 3 2 30.276 60.552 0.327 5.66 8 110.6 455.3
38 3 5 1 30.32 60.641 0.328 5.64 8 71.0 187.0
39 4 5 0 30.453 60.907 0.329 5.58 4 13.3 3.3
40 6 2 0 30.494 60.987 0.329 5.57 4 29.1 15.5
41 5 3 1 30.674 61.348 0.331 5.49 8 102.5 380.1
42 1 6 1 31.343 62.685 0.338 5.24 8 64.2 141.9
43 0 4 2 31.386 62.772 0.338 5.22 4 6.5 0.7
44 4 0 2 31.733 63.465 0.341 5.1 4 65.8 72.7
45 4 1 2 32.124 64.248 0.345 4.96 8 15.8 8.2
46 6 3 0 32.467 64.934 0.348 4.85 4 74.3 88.0
47 2 4 2 33.03 66.061 0.354 4.68 8 53.5 88.1
48 4 2 2 33.284 66.567 0.356 4.6 8 74.2 166.8
49 5 4 1 33.41 66.82 0.357 4.56 8 38.9 45.4
50 3 6 1 34.593 69.186 0.369 4.24 8 64.8 117.4
51 4 6 0 34.717 69.434 0.37 4.21 4 51.7 37.1
52 2 7 0 34.844 69.689 0.371 4.18 4 50.5 35.0
53 6 4 0 35.129 70.258 0.374 4.11 4 7.8 0.8
54 4 3 2 35.173 70.346 0.374 4.1 8 76.6 158.5
55 1 7 1 36.289 72.579 0.384 3.86 8 23.8 14.4
56 2 5 2 36.41 72.821 0.385 3.83 8 82.7 172.5
57 5 5 1 36.774 73.548 0.389 3.76 8 33.0 26.9
58 7 0 1 36.891 73.783 0.39 3.74 4 44.9 24.8
59 7 1 1 37.257 74.513 0.393 3.67 8 56.6 77.4
60 4 4 2 37.748 75.495 0.397 3.59 8 13.7 4.4
61 7 2 1 38.345 76.691 0.403 3.49 8 81.3 151.6
62 6 5 0 38.428 76.857 0.403 3.48 4 56.0 35.8
63 0 8 0 38.796 77.592 0.407 3.42 2 46.9 12.4
64 0 6 2 38.875 77.75 0.407 3.41 4 123.4 170.6
65 1 0 3 38.993 77.986 0.408 3.39 4 75.5 63.6
66 1 1 3 39.352 78.704 0.412 3.34 8 0.1 0.0
67 3 7 1 39.353 78.705 0.412 3.34 8 24.4 13.0
68 4 7 0 39.471 78.942 0.413 3.32 4 10.9 1.3
69 6 0 2 39.585 79.17 0.414 3.31 4 44.0 21.0
70 6 1 2 39.942 79.885 0.417 3.26 8 50.9 55.6
71 8 0 0 40.057 80.114 0.418 3.25 2 15.4 1.3
72 7 3 1 40.139 80.278 0.418 3.24 8 42.7 38.8
73 2 8 0 40.307 80.613 0.42 3.22 4 9.9 1.0
74 2 6 2 40.385 80.769 0.421 3.21 8 39.2 32.4
75 8 1 0 40.413 80.827 0.421 3.2 4 4.3 0.2
76 1 2 3 40.423 80.847 0.421 3.2 8 21.7 9.9
77 5 6 1 40.737 81.474 0.424 3.17 8 11.8 2.9
78 4 5 2 40.975 81.949 0.426 3.14 8 9.0 1.7
79 6 2 2 41.01 82.02 0.426 3.14 8 21.8 9.8
80 8 2 0 41.478 82.957 0.43 3.09 4 50.3 25.7
81 1 8 1 41.687 83.374 0.432 3.07 8 15.8 5.0
82 3 0 3 41.998 83.995 0.434 3.04 4 55.1 30.3
83 1 3 3 42.195 84.391 0.436 3.02 8 44.0 38.5
84 6 6 0 42.348 84.696 0.437 3.01 4 34.7 11.9
85 3 1 3 42.351 84.702 0.437 3.01 8 14.3 4.0
86 7 4 1 42.62 85.239 0.44 2.98 8 23.4 10.7
87 6 3 2 42.778 85.556 0.441 2.97 8 59.5 69.2
88 8 3 0 43.243 86.487 0.445 2.94 4 21.0 4.2
89 3 2 3 43.408 86.816 0.446 2.92 8 2.0 0.1
90 1 4 3 44.66 89.32 0.456 2.85 8 13.2 3.2
91 3 8 1 44.661 89.321 0.456 2.85 8 27.1 13.8
92 4 8 0 44.777 89.553 0.457 2.84 4 88.3 72.8
93 4 6 2 44.854 89.707 0.458 2.84 8 43.9 36.0
94 2 7 2 44.973 89.946 0.459 2.83 8 40.5 30.5
X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (angs.):
No H K L Theta 2*Theta d I int I int.n. I p.h.n. H(Si)
( degree ) (angstrem) *100 *100
1 0 2 0 9.012 18.024 4.9176 770.3 31.3 31.5 5.6
2 2 0 0 9.258 18.517 4.7877 598.9 24.4 24.5 5.6
3 2 1 0 10.308 20.616 4.30475 278.7 11.3 11.4 5.6
4 1 0 1 12.887 25.775 3.45366 2459.2 100.0 100.0 5.6
5 2 2 0 12.976 25.952 3.43042 79.3 3.2 3.2 5.6
6 1 2 1 15.816 31.631 2.82628 184.2 7.5 7.5 5.6
7 2 3 0 16.545 33.089 2.705 1591.6 64.7 64.3 5.6
8 3 0 1 18.579 37.158 2.41762 314.4 12.8 12.7 5.7
9 4 0 0 18.77 37.541 2.39385 186.9 7.6 7.5 5.7
10 1 3 1 18.902 37.805 2.37772 315.3 12.8 12.7 5.7
11 4 1 0 19.34 38.679 2.32594 49.6 2.0 2.0 5.7
12 2 4 0 20.62 41.241 2.18722 267.2 10.9 10.7 5.7
13 4 2 0 20.97 41.939 2.15237 420.4 17.1 16.9 5.7
14 1 4 1 22.616 45.233 2.00303 56.5 2.3 2.3 5.7
15 3 3 1 23.321 46.641 1.94576 159.7 6.5 6.4 5.7
16 4 3 0 23.48 46.96 1.93331 363.7 14.8 14.5 5.7
17 0 0 2 24.585 49.17 1.85145 780.9 31.8 31.0 5.7
18 2 5 0 25.047 50.093 1.81946 350.0 14.2 13.9 5.7
19 0 2 2 26.395 52.789 1.73271 62.3 2.5 2.5 5.8
20 2 0 2 26.492 52.983 1.72683 55.1 2.2 2.2 5.8
21 3 4 1 26.54 53.081 1.72389 106.1 4.3 4.2 5.8
22 1 5 1 26.786 53.571 1.70925 43.6 1.8 1.7 5.8
23 2 1 2 26.929 53.858 1.70081 56.6 2.3 2.2 5.8
24 5 1 1 27.358 54.716 1.67616 67.1 2.7 2.6 5.8
25 0 6 0 28.029 56.057 1.6392 283.1 11.5 11.2 5.8
26 5 2 1 28.63 57.26 1.60759 368.3 15.0 14.5 5.8
27 6 0 0 28.859 57.719 1.5959 32.2 1.3 1.3 5.8
28 6 1 0 29.273 58.546 1.5753 80.2 3.3 3.2 5.8
29 2 6 0 29.781 59.563 1.55082 49.5 2.0 1.9 5.8
30 2 3 2 30.276 60.552 1.52784 455.3 18.5 17.8 5.8
31 3 5 1 30.32 60.641 1.5258 187.0 7.6 7.3 5.8
32 5 3 1 30.674 61.348 1.5099 380.1 15.5 14.9 5.8
33 1 6 1 31.343 62.685 1.48087 141.9 5.8 5.5 5.8
34 4 0 2 31.733 63.465 1.46453 72.7 3.0 2.8 5.9
35 6 3 0 32.467 64.934 1.43492 88.0 3.6 3.4 5.9
36 2 4 2 33.03 66.061 1.41314 88.1 3.6 3.4 5.9
37 4 2 2 33.284 66.567 1.40361 166.8 6.8 6.5 5.9
38 5 4 1 33.41 66.82 1.39891 45.4 1.8 1.8 5.9
39 3 6 1 34.593 69.186 1.35674 117.4 4.8 4.5 5.9
40 4 6 0 34.717 69.434 1.3525 37.1 1.5 1.4 5.9
41 2 7 0 34.844 69.689 1.34817 35.0 1.4 1.4 5.9
42 4 3 2 35.173 70.346 1.33718 158.5 6.4 6.1 5.9
43 2 5 2 36.41 72.821 1.29772 172.5 7.0 6.6 6.0
44 5 5 1 36.774 73.548 1.28667 26.9 1.1 1.0 6.0
45 7 0 1 36.891 73.783 1.28316 24.8 1.0 1.0 6.0
46 7 1 1 37.257 74.513 1.27237 77.4 3.1 3.0 6.0
47 7 2 1 38.345 76.691 1.24159 151.6 6.2 5.8 6.0
48 6 5 0 38.428 76.857 1.23932 35.8 1.5 1.4 6.0
49 0 6 2 38.875 77.75 1.2273 170.6 6.9 6.5 6.0
50 1 0 3 38.993 77.986 1.22417 63.6 2.6 2.4 6.0
51 6 1 2 39.942 79.885 1.19978 55.6 2.3 2.1 6.0
52 7 3 1 40.139 80.278 1.19489 38.8 1.6 1.5 6.0
53 2 6 2 40.385 80.769 1.18886 32.6 1.3 1.2 6.1
54 8 2 0 41.478 82.957 1.16297 25.7 1.0 1.0 6.1
55 3 0 3 41.998 83.995 1.15122 30.3 1.2 1.1 6.1
56 1 3 3 42.195 84.391 1.14683 38.5 1.6 1.4 6.1
57 6 3 2 42.778 85.556 1.13417 69.2 2.8 2.6 6.1
58 4 8 0 44.777 89.553 1.09361 72.8 3.0 2.7 6.2
59 4 6 2 44.854 89.707 1.09213 36.0 1.5 1.3 6.2
60 2 7 2 44.973 89.946 1.08985 30.5 1.2 1.1 6.2
Reference:
Chichagov A.V. et al.
Information-Calculating System on Crystal Structure Data of Minerals
(MINCRYST)
- Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian)
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